2-[1-(3-chlorophenyl)-3-methyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl]-1,3-benzothiazole

C31H20ClN5S — CID 3465616

IUPAC2-[1-(3-chlorophenyl)-3-methyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl]-1,3-benzothiazole
SMILESCc1nn(-c2cccc(Cl)c2)c2nc(-c3ccccc3)c(-c3nc4ccccc4s3)c(-c3cccnc3)c12
InChIInChI=1S/C31H20ClN5S/c1-19-26-27(21-11-8-16-33-18-21)28(31-34-24-14-5-6-15-25(24)38-31)29(20-9-3-2-4-10-20)35-30(26)37(36-19)23-13-7-12-22(32)17-23/h2-18H,1H3
InChIKeyJTNUMGKWTJQZNK-UHFFFAOYSA-N
MW530.06 g/mol
LogP8.39
Rot. Bonds4

About 2-[1-(3-chlorophenyl)-3-methyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl]-1,3-benzothiazole

2-[1-(3-chlorophenyl)-3-methyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl]-1,3-benzothiazole (PubChem CID 3465616) has the molecular formula C31H20ClN5S and a molecular weight of 530.06 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-3-methyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)-3-methyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl]-1,3-benzothiazole
PubChem CID3465616
Molecular FormulaC31H20ClN5S
Molecular Weight530.06 g/mol
Exact Mass529.11
IUPAC Name2-[1-(3-chlorophenyl)-3-methyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl]-1,3-benzothiazole
SMILESCc1nn(-c2cccc(Cl)c2)c2nc(-c3ccccc3)c(-c3nc4ccccc4s3)c(-c3cccnc3)c12
InChIInChI=1S/C31H20ClN5S/c1-19-26-27(21-11-8-16-33-18-21)28(31-34-24-14-5-6-15-25(24)38-31)29(20-9-3-2-4-10-20)35-30(26)37(36-19)23-13-7-12-22(32)17-23/h2-18H,1H3
InChIKeyJTNUMGKWTJQZNK-UHFFFAOYSA-N
XLogP8.39
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.06
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)-3-methyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(3-chlorophenyl)-3-methyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl]-1,3-benzothiazole (CID 3465616) is 2-[1-(3-chlorophenyl)-3-methyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(3-chlorophenyl)-3-methyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(3-chlorophenyl)-3-methyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl]-1,3-benzothiazole is Cc1nn(-c2cccc(Cl)c2)c2nc(-c3ccccc3)c(-c3nc4ccccc4s3)c(-c3cccnc3)c12.
What is the InChIKey of 2-[1-(3-chlorophenyl)-3-methyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl]-1,3-benzothiazole?
The InChIKey is JTNUMGKWTJQZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClN5S/c1-19-26-27(21-11-8-16-33-18-21)28(31-34-24-14-5-6-15-25(24)38-31)29(20-9-3-2-4-10-20)35-30(26)37(36-19)23-13-7-12-22(32)17-23/h2-18H,1H3.
What are the key properties of 2-[1-(3-chlorophenyl)-3-methyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl]-1,3-benzothiazole?
2-[1-(3-chlorophenyl)-3-methyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl]-1,3-benzothiazole has a molecular weight of 530.06 g/mol, XLogP of 8.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)-3-methyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 3465616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).